(1R,5R)-6-(1-benzofuran-5-ylmethyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase编号: 837725
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc2c(occ2)cc1
• Canonical SMILES: O=C(c1ccccn1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)cco2
• InChI: InChI=1S/C22H23N3O2/c26-22(20-3-1-2-9-23-20)25-14-17-4-6-19(15-25)24(13-17)12-16-5-7-21-18(11-16)8-10-27-21/h1-3,5,7-11,17,19H,4,6,12-15H2/t17-,19-/m1/s1
• InChIKey: SVLYTKTZSRFJJZ-IEBWSBKVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-6-(1-benzofuran-5-ylmethyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC传统名: (1R,5R)-6-(1-benzofuran-5-ylmethyl)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• 别名: (1R*,5R*)-6-(1-benzofuran-5-ylmethyl)-3-(pyridin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3714038
• LogD (pH = 7.4): 2.1211777
• Log P: 2.7402184
• 摩尔折射率: 103.7261 cm^3
• 极化性: 41.045795 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.71
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3